(2S)-2-azido-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 142622
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](N=[N+]=[N-])Cc1ccccc1
• InChI: InChI=1S/C12H23N.C9H9N3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h11-13H,1-10H2;1-5,8H,6H2,(H,13,14)/t;8-/m.0/s1
• InChIKey: AKAIZEHUGUEJRK-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azido-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-azido-3-phenylpropanoic acid; dicha
• Synonyms: (S)-α-Azidobenzenepropanoic acid (dicyclohexylammonium) salt; (S)-2-Azido-3-phenylpropionic acid (dicyclohexylammonium) salt; (S)-α-叠氮苯丙酸 二环己基铵盐; (S)-2-叠氮-3-苯基丙酸 二环己基铵盐

Database IDs

• CAS Number: 79410-36-9
• MDL Number: MFCD12546002
• Beilstein Number: 3651627
• PubChem SID: 162236848
• PubChem CID: 71310774

CALCULATED PROPERTIES

• Acid pKa: 3.8490634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23597099
• LogD (pH = 7.4): -1.3483659
• Log P: 2.0048413
• Molar Refractivity: 49.7513 cm^3
• Polarizability: 18.666466 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -44±2°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (HPLC); 98.0-102.0% (with NaOH, T)
• Empirical Formula (Hill Notation): C9H9N3O2 · C12H23N

DETAILS

Sigma Aldrich - 690767

Packaging
1, 5 g in glass bottle